sodium [(E)-[(1R,4aR,4bS,8aS,10aS)-1-[2-[(2S,3S,4R,5R)-3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl]ethyl]-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-ylidene]methyl] sulfate

C27H45NaO9S — CID 53484121

IUPACsodium [(E)-[(1R,4aR,4bS,8aS,10aS)-1-[2-[(2S,3S,4R,5R)-3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl]ethyl]-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-ylidene]methyl] sulfate
SMILESCO[C@@H]1O[C@H](OC)[C@](O)(CC[C@H]2/C(=C/OS(=O)(=O)[O-])CC[C@H]3[C@]2(C)CC[C@H]2C(C)(C)CCC[C@]32C)[C@H]1O.[Na+]
InChIInChI=1S/C27H46O9S.Na/c1-24(2)12-7-13-26(4)19(24)11-14-25(3)18(17(8-9-20(25)26)16-35-37(30,31)32)10-15-27(29)21(28)22(33-5)36-23(27)34-6;/h16,18-23,28-29H,7-15H2,1-6H3,(H,30,31,32);/q;+1/p-1/b17-16+;/t18-,19-,20-,21-,22+,23-,25+,26-,27-;/m0./s1
InChIKeyGFJVVNHKRRGZOW-PNSHEXGWSA-M
MW568.71 g/mol
LogP0.86
Rot. Bonds7

About sodium [(E)-[(1R,4aR,4bS,8aS,10aS)-1-[2-[(2S,3S,4R,5R)-3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl]ethyl]-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-ylidene]methyl] sulfate

sodium [(E)-[(1R,4aR,4bS,8aS,10aS)-1-[2-[(2S,3S,4R,5R)-3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl]ethyl]-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-ylidene]methyl] sulfate (PubChem CID 53484121) has the molecular formula C27H45NaO9S and a molecular weight of 568.71 g/mol. Its IUPAC name is sodium [(E)-[(1R,4aR,4bS,8aS,10aS)-1-[2-[(2S,3S,4R,5R)-3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl]ethyl]-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-ylidene]methyl] sulfate.

Molecular Properties

Compound Namesodium [(E)-[(1R,4aR,4bS,8aS,10aS)-1-[2-[(2S,3S,4R,5R)-3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl]ethyl]-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-ylidene]methyl] sulfate
PubChem CID53484121
Molecular FormulaC27H45NaO9S
Molecular Weight568.71 g/mol
Exact Mass568.27
IUPAC Namesodium [(E)-[(1R,4aR,4bS,8aS,10aS)-1-[2-[(2S,3S,4R,5R)-3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl]ethyl]-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-ylidene]methyl] sulfate
SMILESCO[C@@H]1O[C@H](OC)[C@](O)(CC[C@H]2/C(=C/OS(=O)(=O)[O-])CC[C@H]3[C@]2(C)CC[C@H]2C(C)(C)CCC[C@]32C)[C@H]1O.[Na+]
InChIInChI=1S/C27H46O9S.Na/c1-24(2)12-7-13-26(4)19(24)11-14-25(3)18(17(8-9-20(25)26)16-35-37(30,31)32)10-15-27(29)21(28)22(33-5)36-23(27)34-6;/h16,18-23,28-29H,7-15H2,1-6H3,(H,30,31,32);/q;+1/p-1/b17-16+;/t18-,19-,20-,21-,22+,23-,25+,26-,27-;/m0./s1
InChIKeyGFJVVNHKRRGZOW-PNSHEXGWSA-M
XLogP0.86
TPSA134.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.71
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Analyze sodium [(E)-[(1R,4aR,4bS,8aS,10aS)-1-[2-[(2S,3S,4R,5R)-3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl]ethyl]-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-ylidene]methyl] sulfate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of sodium [(E)-[(1R,4aR,4bS,8aS,10aS)-1-[2-[(2S,3S,4R,5R)-3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl]ethyl]-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-ylidene]methyl] sulfate?
The IUPAC name of sodium [(E)-[(1R,4aR,4bS,8aS,10aS)-1-[2-[(2S,3S,4R,5R)-3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl]ethyl]-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-ylidene]methyl] sulfate (CID 53484121) is sodium [(E)-[(1R,4aR,4bS,8aS,10aS)-1-[2-[(2S,3S,4R,5R)-3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl]ethyl]-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-ylidene]methyl] sulfate.
What is the SMILES notation for sodium [(E)-[(1R,4aR,4bS,8aS,10aS)-1-[2-[(2S,3S,4R,5R)-3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl]ethyl]-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-ylidene]methyl] sulfate?
The canonical SMILES for sodium [(E)-[(1R,4aR,4bS,8aS,10aS)-1-[2-[(2S,3S,4R,5R)-3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl]ethyl]-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-ylidene]methyl] sulfate is CO[C@@H]1O[C@H](OC)[C@](O)(CC[C@H]2/C(=C/OS(=O)(=O)[O-])CC[C@H]3[C@]2(C)CC[C@H]2C(C)(C)CCC[C@]32C)[C@H]1O.[Na+].
What is the InChIKey of sodium [(E)-[(1R,4aR,4bS,8aS,10aS)-1-[2-[(2S,3S,4R,5R)-3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl]ethyl]-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-ylidene]methyl] sulfate?
The InChIKey is GFJVVNHKRRGZOW-PNSHEXGWSA-M. The full InChI is InChI=1S/C27H46O9S.Na/c1-24(2)12-7-13-26(4)19(24)11-14-25(3)18(17(8-9-20(25)26)16-35-37(30,31)32)10-15-27(29)21(28)22(33-5)36-23(27)34-6;/h16,18-23,28-29H,7-15H2,1-6H3,(H,30,31,32);/q;+1/p-1/b17-16+;/t18-,19-,20-,21-,22+,23-,25+,26-,27-;/m0./s1.
What are the key properties of sodium [(E)-[(1R,4aR,4bS,8aS,10aS)-1-[2-[(2S,3S,4R,5R)-3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl]ethyl]-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-ylidene]methyl] sulfate?
sodium [(E)-[(1R,4aR,4bS,8aS,10aS)-1-[2-[(2S,3S,4R,5R)-3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl]ethyl]-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-ylidene]methyl] sulfate has a molecular weight of 568.71 g/mol, XLogP of 0.86, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [(E)-[(1R,4aR,4bS,8aS,10aS)-1-[2-[(2S,3S,4R,5R)-3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl]ethyl]-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-ylidene]methyl] sulfate is sourced from PubChem (CID 53484121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).